1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide

C22H22BrN5O5S3 — CID 20635261

IUPAC1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)C1
InChIInChI=1S/C22H22BrN5O5S3/c1-36(32,33)27-20(30)13-4-3-9-28(12-13)21(31)15-10-14(7-8-16(15)29)34-19-11-24-22(35-19)26-18-6-2-5-17(23)25-18/h2,5-8,10-11,13,29H,3-4,9,12H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyITIXOXNOKVMBTE-UHFFFAOYSA-N
MW612.55 g/mol
LogP3.83
Rot. Bonds7

About 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide

1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide (PubChem CID 20635261) has the molecular formula C22H22BrN5O5S3 and a molecular weight of 612.55 g/mol. Its IUPAC name is 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide
PubChem CID20635261
Molecular FormulaC22H22BrN5O5S3
Molecular Weight612.55 g/mol
Exact Mass611.00
IUPAC Name1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide
SMILESCS(=O)(=O)NC(=O)C1CCCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)C1
InChIInChI=1S/C22H22BrN5O5S3/c1-36(32,33)27-20(30)13-4-3-9-28(12-13)21(31)15-10-14(7-8-16(15)29)34-19-11-24-22(35-19)26-18-6-2-5-17(23)25-18/h2,5-8,10-11,13,29H,3-4,9,12H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyITIXOXNOKVMBTE-UHFFFAOYSA-N
XLogP3.83
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.55
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide (CID 20635261) is 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide is CS(=O)(=O)NC(=O)C1CCCN(C(=O)c2cc(Sc3cnc(Nc4cccc(Br)n4)s3)ccc2O)C1.
What is the InChIKey of 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is ITIXOXNOKVMBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O5S3/c1-36(32,33)27-20(30)13-4-3-9-28(12-13)21(31)15-10-14(7-8-16(15)29)34-19-11-24-22(35-19)26-18-6-2-5-17(23)25-18/h2,5-8,10-11,13,29H,3-4,9,12H2,1H3,(H,27,30)(H,24,25,26).
What are the key properties of 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide?
1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 612.55 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[2-[(6-bromo-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxybenzoyl]-N-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 20635261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).